___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node488.cluster Date: Fri Sep 23 01:40:37 2022 Arch: x86_64 Pid: 22605 Python: 3.6.12 gpaw: /software/kemi/gpaw/19.8.1/gpaw _gpaw: /software/kemi/gpaw/19.8.1/bin/gpaw-python ase: /software/kemi/ase/3.19.0/ase (version 3.19.0) numpy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1) scipy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1) libxc: 4.2.3 units: Angstrom and eV cores: 40 Input parameters: convergence: {eigenstates: 1e-06} h: 0.2 kpts: [3 2 1] maxiter: 800 mixer: {backend: pulay, beta: 0.02, method: difference, nmaxold: 3, weight: 100.0} occupations: {name: fermi-dirac, width: 0.05} poissonsolver: {dipolelayer: 2, name: fast, nn: 3} spinpol: True xc: RPBE System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms Initialize ... O-setup: name: Oxygen id: 08071ca1eed670e7821b24b7eb4d558c Z: 8 valence: 6 core: 2 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz compensation charges: gauss, rc=0.21, lmax=2 cutoffs: 1.17(filt), 0.83(core), valence states: energy radius 2s(2.00) -24.041 0.688 2p(4.00) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 Using partial waves for O as LCAO basis Ru-setup: name: Ruthenium id: 76477906e28f51dc1b29884d53556fe9 Z: 44 valence: 16 core: 28 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ru.RPBE.gz compensation charges: gauss, rc=0.39, lmax=2 cutoffs: 2.16(filt), 1.30(core), valence states: energy radius 4s(2.00) -76.255 1.281 5s(1.00) -4.126 1.281 4p(6.00) -46.371 1.286 5p(0.00) -0.913 1.286 4d(7.00) -5.146 1.254 *d 22.066 1.254 Using partial waves for Ru as LCAO basis Ni-setup: name: Nickel id: 67af12844637c2bfa1919a3ee5b47106 Z: 28 valence: 16 core: 12 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ni.RPBE.gz compensation charges: gauss, rc=0.36, lmax=2 cutoffs: 2.14(filt), 1.98(core), valence states: energy radius 4s(2.00) -5.557 1.164 3p(6.00) -71.403 1.207 4p(0.00) -1.222 1.207 3d(8.00) -8.814 1.138 *s 21.654 1.164 *d 18.397 1.138 Using partial waves for Ni as LCAO basis H-setup: name: Hydrogen id: ea3f9156a1dc40d47a60fdce8f8bd75d Z: 1 valence: 1 core: 0 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/H.RPBE.gz compensation charges: gauss, rc=0.15, lmax=2 cutoffs: 0.85(filt), 0.53(core), valence states: energy radius 1s(1.00) -6.572 0.476 *s 20.639 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis Reference energy: -2898519.016369 Spin-polarized calculation. Magnetic moment: 2.200000 Occupation numbers: Fermi-Dirac: width=0.0500 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 1e-06 eV^2 Maximum number of iterations: 800 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: difference Backend: pulay Linear mixing parameter: 0.02 Mixing with 3 old densities Damping of long wave oscillations: 100 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 98.88 MiB Calculator: 441.01 MiB Density: 13.34 MiB Arrays: 4.20 MiB Localized functions: 7.97 MiB Mixer: 1.17 MiB Hamiltonian: 3.65 MiB Arrays: 3.12 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.53 MiB Wavefunctions: 424.02 MiB Arrays psit_nG: 295.31 MiB Eigensolver: 126.54 MiB Projections: 1.06 MiB Projectors: 1.11 MiB Total number of cores used: 40 Parallelization over k-points and spin: 2 Domain decomposition: 1 x 2 x 10 Number of atoms: 76 Number of atomic orbitals: 515 Number of bands in calculation: 420 Bands to converge: occupied states only Number of valence electrons: 691 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 420 bands from LCAO basis set O HNi O O O O Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197048 0.000948 20.167950 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O 0.006816 -0.030417 23.332004 ( 0.0000, 0.0000, 0.0000) 9 O 3.201729 -0.008463 22.678824 ( 0.0000, 0.0000, 0.0000) 10 O 1.240920 1.542573 21.416415 ( 0.0000, 0.0000, 0.0000) 11 O 5.152057 1.541889 21.420299 ( 0.0000, 0.0000, 0.0000) 12 O 0.010684 0.054817 25.778027 ( 0.0000, 0.0000, 0.0000) 13 O 4.436237 1.547650 24.640364 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196903 3.098779 20.171088 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.005724 3.071736 23.388326 ( 0.0000, 0.0000, 0.0000) 23 O 3.206746 3.067112 22.732959 ( 0.0000, 0.0000, 0.0000) 24 O 1.249457 4.639619 21.421386 ( 0.0000, 0.0000, 0.0000) 25 O 5.144806 4.638760 21.422093 ( 0.0000, 0.0000, 0.0000) 26 O -0.045888 3.126752 25.910374 ( 0.0000, 0.0000, 0.0000) 27 O 4.426751 4.731836 24.586168 ( 0.0000, 0.0000, 0.0000) 28 O 1.991965 4.745914 24.564683 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197239 6.203855 20.165631 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002051 6.215342 23.302439 ( 0.0000, 0.0000, 0.0000) 38 O 3.204485 6.214912 22.665146 ( 0.0000, 0.0000, 0.0000) 39 O 1.250078 7.759509 21.397039 ( 0.0000, 0.0000, 0.0000) 40 O 5.143137 7.759557 21.394554 ( 0.0000, 0.0000, 0.0000) 41 O 0.014216 6.250074 25.721951 ( 0.0000, 0.0000, 0.0000) 42 O 4.428529 7.779414 24.587582 ( 0.0000, 0.0000, 0.0000) 43 O 1.989648 7.776882 24.575592 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001493 -0.018153 21.411861 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194392 1.543304 21.448428 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.209125 0.015263 24.866298 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.013688 1.475854 24.639751 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001222 3.098934 21.448961 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196467 4.663901 21.452514 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.217809 3.208462 24.771849 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001199 6.195647 21.444365 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195818 7.760322 21.442195 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.205689 6.274232 24.921076 ( 0.0000, 0.0000, 0.0000) 69 O 3.192341 6.234141 26.597652 ( 0.0000, 0.0000, 0.0000) 70 O 3.119248 3.068440 26.465834 ( 0.0000, 0.0000, 0.0000) 71 O 3.196100 -0.034369 26.554876 ( 0.0000, 0.0000, 0.0000) 72 O 1.980494 1.535554 24.615021 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.011777 7.735758 24.569416 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.016647 4.737249 24.590023 ( 0.0000, 0.0000, 1.1000) 75 H 0.669882 3.151436 26.574894 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 01:41:53 +0.74 +inf -667.728956 3 1 +0.2268 iter: 2 01:42:48 -0.27 -0.99 -664.572557 37 1 +0.1286 iter: 3 01:43:43 -0.62 -0.99 -678.272204 4 1 +0.2082 iter: 4 01:44:39 -0.65 -0.99 -600.236318 38 1 +0.3836 iter: 5 01:45:34 -0.56 -1.13 -602.375227 34 1 +0.0380 iter: 6 01:46:29 -1.02 -1.11 -575.469113 35 1 +0.1343 iter: 7 01:47:24 -0.94 -1.20 -552.631765 34 1 +0.1663 iter: 8 01:48:19 -1.00 -1.30 -538.967676 4 1 +0.1092 iter: 9 01:49:14 -1.32 -1.41 -539.568134 4 1 +0.0701 iter: 10 01:50:09 -2.01 -1.42 -536.096168 4 1 +0.0710 iter: 11 01:51:04 -2.14 -1.46 -533.816396 5 1 +0.0448 iter: 12 01:52:00 -1.87 -1.51 -532.652920 5 1 +0.0328 iter: 13 01:52:55 -2.45 -1.56 -532.740292 3 1 +0.0252 iter: 14 01:53:50 -2.93 -1.57 -532.786320 3 1 +0.0148 iter: 15 01:54:45 -2.93 -1.57 -532.196390 4 1 +0.0222 iter: 16 01:55:40 -2.43 -1.61 -532.592068 4 1 +0.0118 iter: 17 01:56:35 -2.10 -1.68 -532.322046 4 1 +0.0183 iter: 18 01:57:31 -2.37 -1.85 -532.599318 4 1 +0.0094 iter: 19 01:58:26 -2.49 -1.90 -533.155233 4 1 +0.0236 iter: 20 01:59:21 -2.67 -1.94 -532.388148 3 1 +0.0086 iter: 21 02:00:16 -2.89 -2.11 -532.307483 4 1 +0.0135 iter: 22 02:01:11 -3.23 -2.20 -532.246326 3 1 +0.0126 iter: 23 02:02:06 -3.01 -2.24 -532.283813 3 1 +0.0181 iter: 24 02:03:01 -3.29 -2.19 -532.112693 3 1 +0.0147 iter: 25 02:03:56 -3.26 -2.33 -532.106427 3 1 +0.0192 iter: 26 02:04:51 -3.47 -2.31 -532.043522 3 1 +0.0149 iter: 27 02:05:46 -3.59 -2.37 -532.009508 3 1 +0.0216 iter: 28 02:06:42 -3.48 -2.40 -531.971974 3 1 +0.0141 iter: 29 02:07:37 -3.86 -2.45 -531.979296 3 1 -0.0001 iter: 30 02:08:32 -3.64 -2.43 -531.937082 3 1 +0.0099 iter: 31 02:09:27 -3.60 -2.54 -531.913009 3 1 +0.0072 iter: 32 02:10:22 -3.61 -2.61 -531.913869 3 1 +0.0170 iter: 33 02:11:17 -3.60 -2.65 -531.890677 3 1 +0.0207 iter: 34 02:12:12 -4.16 -2.73 -531.885952 3 1 +0.0185 iter: 35 02:13:07 -4.05 -2.79 -531.885245 3 1 +0.0066 iter: 36 02:14:02 -3.99 -2.82 -531.885775 3 1 +0.0148 iter: 37 02:14:57 -4.22 -2.85 -531.896606 3 1 +0.0183 iter: 38 02:15:52 -4.34 -2.78 -531.892203 3 1 +0.0091 iter: 39 02:16:48 -4.84 -2.86 -531.890367 2 1 +0.0145 iter: 40 02:17:43 -4.44 -2.89 -531.890953 3 1 +0.0160 iter: 41 02:18:38 -4.50 -2.92 -531.889215 3 1 +0.0100 iter: 42 02:19:33 -4.61 -2.95 -531.898569 3 1 +0.0020 iter: 43 02:20:28 -4.51 -2.88 -531.886251 3 1 -0.0052 iter: 44 02:21:23 -4.39 -2.98 -531.881289 3 1 -0.0054 iter: 45 02:22:18 -4.45 -3.07 -531.878275 3 1 -0.0061 iter: 46 02:23:13 -4.37 -3.13 -531.884996 3 1 -0.0058 iter: 47 02:24:08 -5.00 -3.03 -531.875252 2 1 -0.0064 iter: 48 02:25:03 -5.52 -3.23 -531.874936 2 1 -0.0064 iter: 49 02:25:59 -4.99 -3.24 -531.872580 2 1 -0.0066 iter: 50 02:26:54 -5.02 -3.37 -531.871431 2 1 -0.0070 iter: 51 02:27:49 -5.46 -3.40 -531.873496 2 1 -0.0063 iter: 52 02:28:44 -5.51 -3.33 -531.871070 2 1 -0.0058 iter: 53 02:29:39 -5.41 -3.47 -531.870680 2 1 -0.0060 iter: 54 02:30:34 -5.41 -3.52 -531.870243 2 1 -0.0062 iter: 55 02:31:30 -5.55 -3.58 -531.870516 2 1 -0.0069 iter: 56 02:32:25 -5.99 -3.57 -531.869967 2 1 -0.0090 iter: 57 02:33:20 -6.10 -3.61 -531.870390 2 1 -0.0072 iter: 58 02:34:15 -6.10 -3.61 -531.870265 2 1 -0.0091 iter: 59 02:35:11 -6.20 -3.63 -531.870512 2 1 -0.0051 iter: 60 02:36:06 -6.22 -3.64 -531.869773 2 1 -0.0067 iter: 61 02:37:01 -6.40 -3.64 -531.869951 2 1 -0.0032 iter: 62 02:37:56 -6.31 -3.71 -531.869905 2 1 -0.0027 iter: 63 02:38:51 -6.26 -3.73 -531.869987 2 1 -0.0050 iter: 64 02:39:47 -6.21 -3.77 -531.869733 2 1 -0.0068 iter: 65 02:40:42 -6.48 -3.75 -531.870064 2 1 -0.0079 iter: 66 02:41:37 -6.31 -3.80 -531.869897 2 1 -0.0067 iter: 67 02:42:32 -6.24 -3.83 -531.869932 2 1 -0.0055 iter: 68 02:43:27 -6.25 -3.86 -531.869799 2 1 -0.0038 iter: 69 02:44:22 -6.64 -3.80 -531.870093 2 1 -0.0044 iter: 70 02:45:17 -6.81 -3.90 -531.870015 2 1 -0.0029 iter: 71 02:46:12 -6.70 -3.92 -531.870052 2 1 -0.0024 iter: 72 02:47:07 -6.69 -3.94 -531.870038 2 1 -0.0039 iter: 73 02:48:03 -7.25 -3.94 -531.870337 2 1 -0.0052 iter: 74 02:48:58 -6.72 -3.92 -531.870115 2 1 -0.0056 iter: 75 02:49:53 -6.73 -3.98 -531.870160 2 1 -0.0052 iter: 76 02:50:48 -6.67 -4.01 -531.870150 2 1 -0.0053 Converged after 76 iterations. Dipole moment: (-60.293741, -47.225542, -0.296743) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.004491) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000009) 1 O ( 0.000000, 0.000000, 0.000005) 2 O ( 0.000000, 0.000000, -0.000017) 3 O ( 0.000000, 0.000000, -0.000017) 4 O ( 0.000000, 0.000000, -0.000029) 5 O ( 0.000000, 0.000000, -0.000008) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000086) 9 O ( 0.000000, 0.000000, 0.000149) 10 O ( 0.000000, 0.000000, -0.000013) 11 O ( 0.000000, 0.000000, -0.000005) 12 O ( 0.000000, 0.000000, 0.000608) 13 O ( 0.000000, 0.000000, 0.000089) 14 O ( 0.000000, 0.000000, 0.000019) 15 O ( 0.000000, 0.000000, -0.000001) 16 O ( 0.000000, 0.000000, -0.000037) 17 O ( 0.000000, 0.000000, -0.000038) 18 O ( 0.000000, 0.000000, -0.000022) 19 O ( 0.000000, 0.000000, 0.000051) 20 O ( 0.000000, 0.000000, 0.000003) 21 O ( 0.000000, 0.000000, 0.000004) 22 O ( 0.000000, 0.000000, -0.000154) 23 O ( 0.000000, 0.000000, 0.000144) 24 O ( 0.000000, 0.000000, 0.000017) 25 O ( 0.000000, 0.000000, 0.000022) 26 O ( 0.000000, 0.000000, -0.000089) 27 O ( 0.000000, 0.000000, -0.000056) 28 O ( 0.000000, 0.000000, -0.000057) 29 O ( 0.000000, 0.000000, -0.000050) 30 O ( 0.000000, 0.000000, 0.000007) 31 O ( 0.000000, 0.000000, -0.000038) 32 O ( 0.000000, 0.000000, -0.000038) 33 O ( 0.000000, 0.000000, -0.000050) 34 O ( 0.000000, 0.000000, -0.000021) 35 O ( 0.000000, 0.000000, -0.000003) 36 O ( 0.000000, 0.000000, -0.000002) 37 O ( 0.000000, 0.000000, -0.000023) 38 O ( 0.000000, 0.000000, 0.000034) 39 O ( 0.000000, 0.000000, -0.000002) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000135) 42 O ( 0.000000, 0.000000, 0.000025) 43 O ( 0.000000, 0.000000, 0.000033) 44 O ( 0.000000, 0.000000, -0.000036) 45 O ( 0.000000, 0.000000, 0.000045) 46 O ( 0.000000, 0.000000, 0.000027) 47 Ru ( 0.000000, 0.000000, -0.000214) 48 Ru ( 0.000000, 0.000000, 0.000133) 49 Ru ( 0.000000, 0.000000, -0.000255) 50 Ru ( 0.000000, 0.000000, 0.000119) 51 Ru ( 0.000000, 0.000000, 0.000075) 52 Ru ( 0.000000, 0.000000, 0.001063) 53 Ru ( 0.000000, 0.000000, -0.000933) 54 Ru ( 0.000000, 0.000000, 0.002132) 55 Ru ( 0.000000, 0.000000, -0.000164) 56 Ru ( 0.000000, 0.000000, 0.000196) 57 Ru ( 0.000000, 0.000000, -0.000071) 58 Ru ( 0.000000, 0.000000, 0.000113) 59 Ru ( 0.000000, 0.000000, -0.000101) 60 Ru ( 0.000000, 0.000000, -0.000466) 61 Ru ( 0.000000, 0.000000, -0.001469) 62 Ru ( 0.000000, 0.000000, -0.000770) 63 Ru ( 0.000000, 0.000000, 0.000053) 64 Ru ( 0.000000, 0.000000, 0.000036) 65 Ru ( 0.000000, 0.000000, -0.000065) 66 Ru ( 0.000000, 0.000000, 0.000745) 67 Ru ( 0.000000, 0.000000, -0.000004) 68 Ru ( 0.000000, 0.000000, -0.000385) 69 O ( 0.000000, 0.000000, -0.000182) 70 O ( 0.000000, 0.000000, -0.000648) 71 O ( 0.000000, 0.000000, -0.000716) 72 O ( 0.000000, 0.000000, 0.000090) 73 Ni ( 0.000000, 0.000000, -0.000003) 74 Ni ( 0.000000, 0.000000, -0.002769) 75 H ( 0.000000, 0.000000, 0.000001) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +393.784153 Potential: -556.922805 External: +0.000000 XC: -393.056966 Entropy (-ST): -0.427555 Local: +24.539245 -------------------------- Free energy: -532.083928 Extrapolated: -531.870150 Dipole-layer corrected work functions: 5.705260, 6.605552 eV Spin contamination: 0.007534 electrons Fermi level: -6.15541 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.28577 0.31044 -6.28587 0.31049 0 344 -6.21408 0.25459 -6.21412 0.25464 0 345 -6.17892 0.20516 -6.17947 0.20601 0 346 -6.13190 0.12819 -6.13199 0.12834 1 343 -6.21984 0.26131 -6.21985 0.26132 1 344 -6.20136 0.23828 -6.20179 0.23886 1 345 -6.14806 0.15445 -6.14832 0.15487 1 346 -6.11132 0.09760 -6.11159 0.09798 No gap Forces in eV/Ang: 0 O -0.00155 0.02775 -0.38293 1 O -0.00123 -0.02757 0.51554 2 O -0.45403 -0.00676 -0.68101 3 O 0.45146 -0.00551 -0.68039 4 O 0.00124 -0.04870 -0.02688 5 O 0.00292 0.04585 0.36518 6 O 0.03481 0.01326 -0.07116 7 O -0.03979 0.01183 -0.07528 8 O -0.00702 -0.06152 0.00351 9 O 0.00504 -0.04219 0.07853 10 O 0.03005 0.01301 -0.00824 11 O -0.02764 0.01262 -0.00828 12 O 0.00019 -0.15479 0.00715 13 O 0.11094 0.02191 0.00445 14 O -0.00229 -0.00908 -0.40696 15 O 0.00186 -0.00037 0.47076 16 O -0.45803 0.00165 -0.68913 17 O 0.45984 -0.00219 -0.68942 18 O 0.00114 0.03521 -0.01767 19 O -0.00575 -0.11589 0.40633 20 O 0.01318 -0.04030 -0.06860 21 O -0.01536 -0.04041 -0.07099 22 O -0.01662 -0.14255 0.19593 23 O 0.00049 0.02072 0.11323 24 O 0.03712 0.00806 -0.01246 25 O -0.03969 0.01047 -0.01300 26 O -0.02121 0.13278 0.05164 27 O 0.12976 -0.00143 -0.03346 28 O -0.15716 0.01372 -0.03216 29 O -0.00025 -0.03586 -0.38362 30 O -0.00023 0.01923 0.54905 31 O -0.45225 0.00516 -0.68464 32 O 0.45563 0.00570 -0.68611 33 O -0.00041 -0.00050 0.04792 34 O -0.00840 0.01039 0.52495 35 O 0.01037 0.01958 -0.03859 36 O -0.00970 0.01618 -0.03300 37 O -0.00497 -0.03626 0.20588 38 O 0.01104 -0.01602 0.01764 39 O 0.04573 0.02066 -0.00945 40 O -0.04961 0.02242 -0.01399 41 O 0.00117 -0.00609 -0.01073 42 O 0.12534 0.04039 -0.02343 43 O -0.11215 0.02714 -0.01604 44 O 0.00289 0.01589 1.32875 45 O 0.00384 0.00584 1.33361 46 O -0.00004 -0.00594 1.34343 47 Ru -0.00006 0.00999 1.69673 48 Ru -0.00270 -0.01651 -2.30435 49 Ru 0.01019 -0.00946 0.35635 50 Ru 0.00788 0.08518 -0.34737 51 Ru -0.00338 0.00240 0.04054 52 Ru -0.00182 0.00106 -0.00513 53 Ru -0.00606 0.03112 -0.10094 54 Ru 0.01731 0.10188 -0.26857 55 Ru -0.00096 -0.00161 1.73004 56 Ru -0.00521 0.02069 -2.30955 57 Ru -0.00203 0.01156 0.43650 58 Ru 0.01040 0.01436 -0.31450 59 Ru 0.00141 0.03985 -0.03863 60 Ru 0.00719 0.01576 -0.03764 61 Ru 0.01688 -0.08499 -0.12974 62 Ru -0.00072 -0.01030 1.71916 63 Ru -0.00397 -0.00617 -2.29249 64 Ru 0.00293 -0.05273 0.29603 65 Ru -0.00181 -0.09716 -0.37909 66 Ru 0.01049 -0.12744 -0.12884 67 Ru 0.01119 0.06428 -0.01772 68 Ru 0.00676 0.03852 -0.09135 69 O 0.00419 0.03407 0.10693 70 O -0.02705 0.00452 0.08573 71 O -0.00213 0.01014 0.06143 72 O -0.14728 0.02451 -0.00705 73 Ni 0.00755 0.16508 0.08802 74 Ni 0.01027 0.00864 -0.06804 75 H -0.00171 0.01702 -0.00367 System changes: positions Initializing position-dependent things. Density initialized from wave functions O HNi O O O O Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197065 0.000253 20.167566 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O 0.006716 -0.031295 23.332054 ( 0.0000, 0.0000, 0.0000) 9 O 3.201801 -0.009066 22.679946 ( 0.0000, 0.0000, 0.0000) 10 O 1.241349 1.542759 21.416297 ( 0.0000, 0.0000, 0.0000) 11 O 5.151662 1.542069 21.420180 ( 0.0000, 0.0000, 0.0000) 12 O 0.010686 0.052606 25.778130 ( 0.0000, 0.0000, 0.0000) 13 O 4.437822 1.547963 24.640427 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196919 3.099282 20.170835 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.005487 3.069700 23.391125 ( 0.0000, 0.0000, 0.0000) 23 O 3.206753 3.067408 22.734576 ( 0.0000, 0.0000, 0.0000) 24 O 1.249988 4.639734 21.421208 ( 0.0000, 0.0000, 0.0000) 25 O 5.144239 4.638909 21.421907 ( 0.0000, 0.0000, 0.0000) 26 O -0.046191 3.128649 25.911112 ( 0.0000, 0.0000, 0.0000) 27 O 4.428605 4.731816 24.585690 ( 0.0000, 0.0000, 0.0000) 28 O 1.989720 4.746111 24.564223 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197233 6.203848 20.166316 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002122 6.214824 23.305380 ( 0.0000, 0.0000, 0.0000) 38 O 3.204643 6.214684 22.665398 ( 0.0000, 0.0000, 0.0000) 39 O 1.250732 7.759804 21.396904 ( 0.0000, 0.0000, 0.0000) 40 O 5.142428 7.759877 21.394354 ( 0.0000, 0.0000, 0.0000) 41 O 0.014233 6.249987 25.721797 ( 0.0000, 0.0000, 0.0000) 42 O 4.430320 7.779991 24.587247 ( 0.0000, 0.0000, 0.0000) 43 O 1.988046 7.777269 24.575363 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001542 -0.018118 21.412440 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194366 1.543319 21.448355 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.209038 0.015708 24.864856 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.013936 1.477309 24.635914 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001202 3.099504 21.448409 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196570 4.664126 21.451976 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.218050 3.207248 24.769995 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001050 6.193826 21.442525 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195978 7.761241 21.441942 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.205786 6.274783 24.919771 ( 0.0000, 0.0000, 0.0000) 69 O 3.192401 6.234628 26.599180 ( 0.0000, 0.0000, 0.0000) 70 O 3.118862 3.068504 26.467059 ( 0.0000, 0.0000, 0.0000) 71 O 3.196070 -0.034224 26.555753 ( 0.0000, 0.0000, 0.0000) 72 O 1.978390 1.535905 24.614920 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.011885 7.738116 24.570673 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.016793 4.737373 24.589052 ( 0.0000, 0.0000, 1.1000) 75 H 0.669858 3.151680 26.574842 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 02:53:28 -3.20 +inf -532.676749 2 1 -0.0022 iter: 2 02:54:24 -2.48 -2.16 -544.449984 3 1 -0.0041 iter: 3 02:55:20 -2.67 -1.53 -531.923903 3 1 -0.0035 iter: 4 02:56:15 -3.46 -2.86 -531.891659 3 1 -0.0039 iter: 5 02:57:11 -4.13 -3.16 -531.881495 3 1 -0.0045 iter: 6 02:58:07 -4.65 -3.42 -531.878088 3 1 -0.0045 iter: 7 02:59:03 -4.98 -3.49 -531.877694 3 1 -0.0051 iter: 8 02:59:59 -5.15 -3.68 -531.876306 2 1 -0.0045 iter: 9 03:00:55 -5.55 -3.79 -531.876278 2 1 -0.0038 iter: 10 03:01:50 -6.31 -3.82 -531.875809 2 1 -0.0040 iter: 11 03:02:46 -6.22 -3.73 -531.876252 2 1 -0.0047 iter: 12 03:03:42 -6.08 -3.83 -531.876278 2 1 -0.0050 iter: 13 03:04:37 -6.08 -3.87 -531.876255 2 1 -0.0044 iter: 14 03:05:33 -5.98 -3.92 -531.875888 2 1 -0.0047 iter: 15 03:06:29 -6.21 -3.63 -531.876100 2 1 -0.0046 iter: 16 03:07:25 -6.60 -4.07 -531.875870 2 1 -0.0051 Converged after 16 iterations. Dipole moment: (-60.273755, -46.936684, -0.302536) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.004328) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000012) 2 O ( 0.000000, 0.000000, -0.000012) 3 O ( 0.000000, 0.000000, -0.000012) 4 O ( 0.000000, 0.000000, -0.000018) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000001) 7 O ( 0.000000, 0.000000, -0.000001) 8 O ( 0.000000, 0.000000, 0.000030) 9 O ( 0.000000, 0.000000, 0.000073) 10 O ( 0.000000, 0.000000, -0.000015) 11 O ( 0.000000, 0.000000, -0.000011) 12 O ( 0.000000, 0.000000, 0.000131) 13 O ( 0.000000, 0.000000, 0.000033) 14 O ( 0.000000, 0.000000, 0.000014) 15 O ( 0.000000, 0.000000, -0.000010) 16 O ( 0.000000, 0.000000, -0.000028) 17 O ( 0.000000, 0.000000, -0.000028) 18 O ( 0.000000, 0.000000, -0.000012) 19 O ( 0.000000, 0.000000, 0.000017) 20 O ( 0.000000, 0.000000, 0.000001) 21 O ( 0.000000, 0.000000, 0.000001) 22 O ( 0.000000, 0.000000, -0.000031) 23 O ( 0.000000, 0.000000, 0.000106) 24 O ( 0.000000, 0.000000, 0.000009) 25 O ( 0.000000, 0.000000, 0.000011) 26 O ( 0.000000, 0.000000, -0.000069) 27 O ( 0.000000, 0.000000, -0.000032) 28 O ( 0.000000, 0.000000, -0.000033) 29 O ( 0.000000, 0.000000, -0.000027) 30 O ( 0.000000, 0.000000, -0.000003) 31 O ( 0.000000, 0.000000, -0.000029) 32 O ( 0.000000, 0.000000, -0.000029) 33 O ( 0.000000, 0.000000, -0.000027) 34 O ( 0.000000, 0.000000, -0.000011) 35 O ( 0.000000, 0.000000, -0.000002) 36 O ( 0.000000, 0.000000, -0.000002) 37 O ( 0.000000, 0.000000, 0.000022) 38 O ( 0.000000, 0.000000, 0.000034) 39 O ( 0.000000, 0.000000, -0.000009) 40 O ( 0.000000, 0.000000, -0.000007) 41 O ( 0.000000, 0.000000, -0.000029) 42 O ( 0.000000, 0.000000, 0.000010) 43 O ( 0.000000, 0.000000, 0.000015) 44 O ( 0.000000, 0.000000, -0.000011) 45 O ( 0.000000, 0.000000, -0.000054) 46 O ( 0.000000, 0.000000, -0.000067) 47 Ru ( 0.000000, 0.000000, -0.000175) 48 Ru ( 0.000000, 0.000000, 0.000116) 49 Ru ( 0.000000, 0.000000, -0.000147) 50 Ru ( 0.000000, 0.000000, 0.000098) 51 Ru ( 0.000000, 0.000000, -0.000154) 52 Ru ( 0.000000, 0.000000, 0.000697) 53 Ru ( 0.000000, 0.000000, -0.000316) 54 Ru ( 0.000000, 0.000000, 0.000652) 55 Ru ( 0.000000, 0.000000, -0.000083) 56 Ru ( 0.000000, 0.000000, -0.000428) 57 Ru ( 0.000000, 0.000000, -0.000093) 58 Ru ( 0.000000, 0.000000, 0.000021) 59 Ru ( 0.000000, 0.000000, -0.000027) 60 Ru ( 0.000000, 0.000000, -0.000087) 61 Ru ( 0.000000, 0.000000, -0.000979) 62 Ru ( 0.000000, 0.000000, -0.000552) 63 Ru ( 0.000000, 0.000000, -0.000008) 64 Ru ( 0.000000, 0.000000, 0.000036) 65 Ru ( 0.000000, 0.000000, -0.000027) 66 Ru ( 0.000000, 0.000000, 0.000532) 67 Ru ( 0.000000, 0.000000, -0.000008) 68 Ru ( 0.000000, 0.000000, -0.000277) 69 O ( 0.000000, 0.000000, -0.000136) 70 O ( 0.000000, 0.000000, -0.000454) 71 O ( 0.000000, 0.000000, -0.000260) 72 O ( 0.000000, 0.000000, 0.000031) 73 Ni ( 0.000000, 0.000000, 0.000179) 74 Ni ( 0.000000, 0.000000, -0.001906) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +391.220785 Potential: -554.676832 External: +0.000000 XC: -392.844088 Entropy (-ST): -0.427035 Local: +24.637782 -------------------------- Free energy: -532.089388 Extrapolated: -531.875870 Dipole-layer corrected work functions: 5.706042, 6.623909 eV Spin contamination: 0.003604 electrons Fermi level: -6.16498 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.29557 0.31054 -6.29562 0.31056 0 344 -6.22446 0.25556 -6.22466 0.25580 0 345 -6.18727 0.20321 -6.18767 0.20386 0 346 -6.14161 0.12842 -6.14170 0.12856 1 343 -6.23024 0.26224 -6.23044 0.26246 1 344 -6.21079 0.23810 -6.21115 0.23859 1 345 -6.15775 0.15465 -6.15795 0.15498 1 346 -6.12090 0.09762 -6.12115 0.09797 No gap Forces in eV/Ang: 0 O -0.00148 0.02693 -0.35552 1 O -0.00129 -0.02855 0.48693 2 O -0.46208 -0.00627 -0.68437 3 O 0.45954 -0.00501 -0.68376 4 O 0.00164 -0.04356 0.00694 5 O 0.00301 0.04782 0.34096 6 O 0.01420 0.01326 -0.06444 7 O -0.01912 0.01174 -0.06863 8 O -0.00791 -0.02415 0.01781 9 O 0.00335 -0.03800 0.05428 10 O 0.00298 0.01393 0.00227 11 O -0.00132 0.01360 0.00025 12 O 0.00349 -0.14166 -0.05185 13 O 0.06712 0.02506 0.01456 14 O -0.00206 -0.00749 -0.37970 15 O 0.00199 0.00013 0.44137 16 O -0.46633 0.00124 -0.69233 17 O 0.46822 -0.00261 -0.69266 18 O 0.00107 0.03433 0.01000 19 O -0.00576 -0.11142 0.39233 20 O -0.00757 -0.03944 -0.06290 21 O 0.00538 -0.03944 -0.06528 22 O -0.00980 -0.14082 0.17937 23 O -0.00248 0.01309 0.08355 24 O 0.00475 0.00722 -0.00078 25 O -0.00583 0.00861 -0.00280 26 O -0.03496 0.11962 0.00901 27 O 0.09644 0.00081 -0.01692 28 O -0.12520 0.01341 -0.01628 29 O -0.00024 -0.03619 -0.35673 30 O -0.00018 0.01869 0.51989 31 O -0.46096 0.00531 -0.68737 32 O 0.46429 0.00579 -0.68893 33 O -0.00037 -0.00623 0.07579 34 O -0.00847 0.00737 0.50960 35 O -0.00975 0.01868 -0.03303 36 O 0.01033 0.01506 -0.02744 37 O -0.00656 -0.05261 0.17345 38 O 0.01173 -0.00988 -0.00702 39 O 0.01556 0.01565 -0.00397 40 O -0.01690 0.01988 -0.00778 41 O 0.00156 0.00477 -0.00327 42 O 0.08859 0.04765 -0.00714 43 O -0.07256 0.03113 -0.00488 44 O 0.00280 0.01525 1.35109 45 O 0.00394 0.00651 1.35504 46 O 0.00006 -0.00550 1.36554 47 Ru -0.00004 0.01001 1.68712 48 Ru -0.00267 -0.01606 -2.31106 49 Ru 0.01014 -0.00962 0.36082 50 Ru 0.00746 0.08313 -0.34236 51 Ru -0.00221 -0.00495 0.02833 52 Ru -0.00127 0.00521 0.00208 53 Ru -0.00603 0.01366 0.00307 54 Ru 0.00528 0.01822 -0.12135 55 Ru -0.00102 -0.00170 1.72144 56 Ru -0.00542 0.02023 -2.31422 57 Ru -0.00196 0.01028 0.44102 58 Ru 0.01040 0.00999 -0.31622 59 Ru 0.00082 -0.00172 -0.01706 60 Ru 0.00417 0.00845 -0.00677 61 Ru 0.00226 -0.04029 0.00570 62 Ru -0.00073 -0.01040 1.71067 63 Ru -0.00384 -0.00609 -2.29774 64 Ru 0.00267 -0.05171 0.30596 65 Ru -0.00156 -0.09164 -0.37459 66 Ru 0.00772 -0.05171 -0.03129 67 Ru 0.00708 0.03237 0.00404 68 Ru 0.00171 0.01567 0.01370 69 O 0.00348 0.03719 -0.01648 70 O -0.02070 0.00998 -0.01915 71 O -0.00175 0.01182 -0.03523 72 O -0.10296 0.02740 0.00164 73 Ni 0.00438 0.13081 0.06806 74 Ni 0.00821 0.00590 -0.03448 75 H 0.01372 0.02000 0.01422 System changes: positions Initializing position-dependent things. Density initialized from wave functions O HNi O O O O Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197136 -0.001797 20.167511 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O 0.006364 -0.032812 23.332711 ( 0.0000, 0.0000, 0.0000) 9 O 3.201973 -0.010851 22.682697 ( 0.0000, 0.0000, 0.0000) 10 O 1.241784 1.543386 21.416285 ( 0.0000, 0.0000, 0.0000) 11 O 5.151311 1.542681 21.420098 ( 0.0000, 0.0000, 0.0000) 12 O 0.010809 0.045981 25.776408 ( 0.0000, 0.0000, 0.0000) 13 O 4.441376 1.549075 24.640982 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196969 3.100862 20.170988 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.004963 3.063239 23.399514 ( 0.0000, 0.0000, 0.0000) 23 O 3.206672 3.068091 22.738726 ( 0.0000, 0.0000, 0.0000) 24 O 1.250562 4.640073 21.421043 ( 0.0000, 0.0000, 0.0000) 25 O 5.143599 4.639324 21.421667 ( 0.0000, 0.0000, 0.0000) 26 O -0.047639 3.134267 25.911994 ( 0.0000, 0.0000, 0.0000) 27 O 4.433384 4.731828 24.584734 ( 0.0000, 0.0000, 0.0000) 28 O 1.983640 4.746728 24.563303 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197216 6.203626 20.169476 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002405 6.212598 23.313672 ( 0.0000, 0.0000, 0.0000) 38 O 3.205172 6.214164 22.665349 ( 0.0000, 0.0000, 0.0000) 39 O 1.251776 7.760576 21.396662 ( 0.0000, 0.0000, 0.0000) 40 O 5.141295 7.760815 21.393929 ( 0.0000, 0.0000, 0.0000) 41 O 0.014300 6.250086 25.721566 ( 0.0000, 0.0000, 0.0000) 42 O 4.434778 7.782091 24.586741 ( 0.0000, 0.0000, 0.0000) 43 O 1.984290 7.778650 24.575017 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001656 -0.018264 21.413871 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194302 1.543512 21.448370 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.208762 0.016525 24.863850 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.014310 1.479065 24.628739 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001158 3.099883 21.447391 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196794 4.664593 21.451326 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.218315 3.204911 24.768762 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000666 6.190626 21.440018 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196348 7.763074 21.441887 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.205919 6.275752 24.919240 ( 0.0000, 0.0000, 0.0000) 69 O 3.192568 6.236295 26.599787 ( 0.0000, 0.0000, 0.0000) 70 O 3.117845 3.068901 26.467339 ( 0.0000, 0.0000, 0.0000) 71 O 3.195985 -0.033702 26.555207 ( 0.0000, 0.0000, 0.0000) 72 O 1.973191 1.537126 24.614900 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.012120 7.744478 24.574007 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.017192 4.737673 24.587104 ( 0.0000, 0.0000, 1.1000) 75 H 0.670316 3.152562 26.575295 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 03:10:04 -2.73 +inf -531.930167 2 1 -0.0067 iter: 2 03:11:00 -3.35 -2.72 -532.446598 3 1 -0.0031 iter: 3 03:11:56 -3.73 -2.24 -531.889472 3 1 -0.0067 iter: 4 03:12:52 -4.39 -3.19 -531.884331 2 1 -0.0072 iter: 5 03:13:48 -4.55 -3.29 -531.881597 2 1 -0.0066 iter: 6 03:14:43 -4.76 -3.41 -531.880612 3 1 -0.0062 iter: 7 03:15:39 -5.05 -3.45 -531.886353 3 1 -0.0060 iter: 8 03:16:35 -5.33 -3.21 -531.880888 2 1 -0.0066 iter: 9 03:17:31 -5.61 -3.59 -531.880450 2 1 -0.0066 iter: 10 03:18:26 -5.73 -3.64 -531.879890 2 1 -0.0072 iter: 11 03:19:23 -5.94 -3.73 -531.880587 2 1 -0.0061 iter: 12 03:20:18 -5.85 -3.59 -531.879210 2 1 -0.0067 iter: 13 03:21:14 -5.56 -3.69 -531.879169 2 1 -0.0048 iter: 14 03:22:10 -5.51 -3.84 -531.879018 2 1 -0.0054 iter: 15 03:23:06 -5.58 -3.93 -531.879913 2 1 -0.0034 iter: 16 03:24:01 -6.46 -3.76 -531.879122 2 1 -0.0033 iter: 17 03:24:57 -6.44 -4.04 -531.879290 2 1 -0.0036 Converged after 17 iterations. Dipole moment: (-60.173894, -46.126299, -0.308643) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.003575) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000001) 1 O ( 0.000000, 0.000000, 0.000023) 2 O ( 0.000000, 0.000000, -0.000023) 3 O ( 0.000000, 0.000000, -0.000023) 4 O ( 0.000000, 0.000000, -0.000041) 5 O ( 0.000000, 0.000000, 0.000004) 6 O ( 0.000000, 0.000000, 0.000001) 7 O ( 0.000000, 0.000000, 0.000002) 8 O ( 0.000000, 0.000000, 0.000012) 9 O ( 0.000000, 0.000000, 0.000080) 10 O ( 0.000000, 0.000000, -0.000022) 11 O ( 0.000000, 0.000000, -0.000017) 12 O ( 0.000000, 0.000000, -0.000091) 13 O ( 0.000000, 0.000000, 0.000031) 14 O ( 0.000000, 0.000000, 0.000015) 15 O ( 0.000000, 0.000000, 0.000017) 16 O ( 0.000000, 0.000000, -0.000046) 17 O ( 0.000000, 0.000000, -0.000046) 18 O ( 0.000000, 0.000000, -0.000021) 19 O ( 0.000000, 0.000000, 0.000009) 20 O ( 0.000000, 0.000000, 0.000001) 21 O ( 0.000000, 0.000000, 0.000001) 22 O ( 0.000000, 0.000000, -0.000004) 23 O ( 0.000000, 0.000000, 0.000153) 24 O ( 0.000000, 0.000000, 0.000007) 25 O ( 0.000000, 0.000000, 0.000007) 26 O ( 0.000000, 0.000000, -0.000066) 27 O ( 0.000000, 0.000000, -0.000008) 28 O ( 0.000000, 0.000000, -0.000010) 29 O ( 0.000000, 0.000000, -0.000033) 30 O ( 0.000000, 0.000000, 0.000033) 31 O ( 0.000000, 0.000000, -0.000045) 32 O ( 0.000000, 0.000000, -0.000045) 33 O ( 0.000000, 0.000000, -0.000042) 34 O ( 0.000000, 0.000000, -0.000006) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000001) 37 O ( 0.000000, 0.000000, 0.000091) 38 O ( 0.000000, 0.000000, 0.000042) 39 O ( 0.000000, 0.000000, -0.000012) 40 O ( 0.000000, 0.000000, -0.000008) 41 O ( 0.000000, 0.000000, 0.000028) 42 O ( 0.000000, 0.000000, 0.000028) 43 O ( 0.000000, 0.000000, 0.000031) 44 O ( 0.000000, 0.000000, 0.000035) 45 O ( 0.000000, 0.000000, 0.000064) 46 O ( 0.000000, 0.000000, 0.000050) 47 Ru ( 0.000000, 0.000000, -0.000259) 48 Ru ( 0.000000, 0.000000, 0.000240) 49 Ru ( 0.000000, 0.000000, -0.000143) 50 Ru ( 0.000000, 0.000000, 0.000115) 51 Ru ( 0.000000, 0.000000, -0.000199) 52 Ru ( 0.000000, 0.000000, 0.000571) 53 Ru ( 0.000000, 0.000000, -0.000188) 54 Ru ( 0.000000, 0.000000, -0.000192) 55 Ru ( 0.000000, 0.000000, -0.000282) 56 Ru ( 0.000000, 0.000000, 0.000509) 57 Ru ( 0.000000, 0.000000, -0.000142) 58 Ru ( 0.000000, 0.000000, 0.000057) 59 Ru ( 0.000000, 0.000000, 0.000006) 60 Ru ( 0.000000, 0.000000, -0.000010) 61 Ru ( 0.000000, 0.000000, -0.001122) 62 Ru ( 0.000000, 0.000000, -0.000874) 63 Ru ( 0.000000, 0.000000, 0.000201) 64 Ru ( 0.000000, 0.000000, -0.000025) 65 Ru ( 0.000000, 0.000000, 0.000016) 66 Ru ( 0.000000, 0.000000, 0.000492) 67 Ru ( 0.000000, 0.000000, -0.000042) 68 Ru ( 0.000000, 0.000000, -0.000278) 69 O ( 0.000000, 0.000000, -0.000148) 70 O ( 0.000000, 0.000000, -0.000553) 71 O ( 0.000000, 0.000000, -0.000200) 72 O ( 0.000000, 0.000000, 0.000024) 73 Ni ( 0.000000, 0.000000, 0.000695) 74 Ni ( 0.000000, 0.000000, -0.001638) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +389.289794 Potential: -553.063579 External: +0.000000 XC: -392.546098 Entropy (-ST): -0.426994 Local: +24.654090 -------------------------- Free energy: -532.092787 Extrapolated: -531.879290 Dipole-layer corrected work functions: 5.705082, 6.641477 eV Spin contamination: 0.004535 electrons Fermi level: -6.17328 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.30418 0.31067 -6.30417 0.31067 0 344 -6.23386 0.25686 -6.23374 0.25672 0 345 -6.19421 0.20104 -6.19450 0.20151 0 346 -6.14974 0.12814 -6.14983 0.12829 1 343 -6.23963 0.26345 -6.23948 0.26329 1 344 -6.21862 0.23745 -6.21905 0.23803 1 345 -6.16671 0.15574 -6.16696 0.15615 1 346 -6.12938 0.09786 -6.12949 0.09802 No gap Forces in eV/Ang: 0 O -0.00103 0.02901 -0.35581 1 O -0.00139 -0.03118 0.49403 2 O -0.45982 -0.00622 -0.68518 3 O 0.45730 -0.00496 -0.68469 4 O 0.00103 0.00547 0.00334 5 O 0.00311 0.05162 0.34692 6 O 0.01401 0.01333 -0.05997 7 O -0.01864 0.01162 -0.06403 8 O -0.00526 0.02670 -0.03512 9 O -0.00393 0.01386 0.01741 10 O -0.00974 0.00455 0.01029 11 O 0.00780 0.00715 0.00560 12 O 0.00228 0.02474 -0.11323 13 O -0.02673 -0.00620 0.02192 14 O -0.00229 -0.00774 -0.38162 15 O 0.00206 0.00209 0.44423 16 O -0.46466 0.00131 -0.69277 17 O 0.46670 -0.00257 -0.69325 18 O -0.00010 0.01797 0.00816 19 O -0.00510 -0.10220 0.38579 20 O -0.00739 -0.03667 -0.05976 21 O 0.00522 -0.03674 -0.06188 22 O 0.00958 -0.01306 -0.05771 23 O -0.00335 -0.00245 0.01084 24 O -0.00379 -0.02448 0.02039 25 O 0.01278 -0.02406 0.01770 26 O 0.00260 0.05631 -0.00826 27 O -0.08169 -0.01203 0.00700 28 O 0.08162 -0.00906 0.01600 29 O -0.00010 -0.03809 -0.35726 30 O -0.00020 0.01701 0.52024 31 O -0.45896 0.00565 -0.68809 32 O 0.46206 0.00613 -0.68971 33 O -0.00063 0.00825 0.01481 34 O -0.00796 0.00362 0.48964 35 O -0.00874 0.01516 -0.03122 36 O 0.00909 0.01125 -0.02544 37 O -0.00922 0.04218 -0.06123 38 O 0.00825 0.02257 -0.02123 39 O -0.02760 -0.02587 0.01044 40 O 0.04184 -0.02326 0.00734 41 O 0.00058 0.02779 0.01607 42 O -0.05523 0.03176 -0.00350 43 O 0.06651 0.01673 -0.00974 44 O 0.00269 0.01417 1.34951 45 O 0.00425 0.00840 1.35455 46 O 0.00026 -0.00525 1.36461 47 Ru -0.00011 0.01049 1.68151 48 Ru -0.00281 -0.01621 -2.30780 49 Ru 0.01013 -0.00768 0.35595 50 Ru 0.00688 0.07386 -0.33827 51 Ru 0.00122 -0.01924 -0.00677 52 Ru 0.00040 0.01443 0.03069 53 Ru -0.00631 0.01695 0.02257 54 Ru -0.02564 -0.11926 0.17371 55 Ru -0.00101 -0.00192 1.71604 56 Ru -0.00585 0.01947 -2.30655 57 Ru -0.00210 0.00729 0.44003 58 Ru 0.01050 0.01064 -0.31693 59 Ru -0.00132 -0.03422 0.05524 60 Ru -0.00116 -0.02699 0.03747 61 Ru -0.01426 0.06435 0.08639 62 Ru -0.00083 -0.01110 1.70576 63 Ru -0.00358 -0.00480 -2.29109 64 Ru 0.00237 -0.05112 0.32753 65 Ru -0.00133 -0.08372 -0.36952 66 Ru 0.00129 0.07262 0.13641 67 Ru -0.00174 -0.01710 0.04134 68 Ru -0.00397 -0.01869 0.03548 69 O 0.00479 0.03468 -0.10266 70 O -0.01756 0.01720 -0.09444 71 O -0.00244 0.01555 -0.06818 72 O 0.04693 -0.00408 0.01266 73 Ni -0.00267 0.00034 0.02772 74 Ni 0.00041 0.00073 0.05083 75 H -0.02384 0.02729 -0.01971 System changes: positions Initializing position-dependent things. Density initialized from wave functions O HNi O O O O Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197135 -0.001447 20.167491 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O 0.006363 -0.032383 23.332227 ( 0.0000, 0.0000, 0.0000) 9 O 3.201911 -0.010452 22.682513 ( 0.0000, 0.0000, 0.0000) 10 O 1.241669 1.543338 21.416373 ( 0.0000, 0.0000, 0.0000) 11 O 5.151395 1.542662 21.420152 ( 0.0000, 0.0000, 0.0000) 12 O 0.010809 0.047191 25.775610 ( 0.0000, 0.0000, 0.0000) 13 O 4.440656 1.548841 24.641106 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196961 3.100814 20.170998 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.005127 3.064058 23.397710 ( 0.0000, 0.0000, 0.0000) 23 O 3.206655 3.067979 22.738278 ( 0.0000, 0.0000, 0.0000) 24 O 1.250498 4.639773 21.421255 ( 0.0000, 0.0000, 0.0000) 25 O 5.143763 4.639019 21.421865 ( 0.0000, 0.0000, 0.0000) 26 O -0.047373 3.134038 25.911857 ( 0.0000, 0.0000, 0.0000) 27 O 4.431900 4.731698 24.584917 ( 0.0000, 0.0000, 0.0000) 28 O 1.985318 4.746544 24.563574 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197212 6.203754 20.169109 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002454 6.213390 23.311876 ( 0.0000, 0.0000, 0.0000) 38 O 3.205177 6.214461 22.665184 ( 0.0000, 0.0000, 0.0000) 39 O 1.251394 7.760205 21.396795 ( 0.0000, 0.0000, 0.0000) 40 O 5.141832 7.760442 21.394056 ( 0.0000, 0.0000, 0.0000) 41 O 0.014295 6.250336 25.721751 ( 0.0000, 0.0000, 0.0000) 42 O 4.433619 7.782093 24.586750 ( 0.0000, 0.0000, 0.0000) 43 O 1.985455 7.778610 24.574947 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001628 -0.018426 21.413612 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194314 1.543624 21.448670 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.208738 0.016610 24.864038 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.014013 1.477736 24.631313 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001177 3.099553 21.448069 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196754 4.664260 21.451750 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.218156 3.205835 24.769581 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000704 6.191705 21.441609 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196283 7.762686 21.442279 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.205868 6.275459 24.919489 ( 0.0000, 0.0000, 0.0000) 69 O 3.192593 6.236399 26.598871 ( 0.0000, 0.0000, 0.0000) 70 O 3.117803 3.069008 26.466522 ( 0.0000, 0.0000, 0.0000) 71 O 3.195972 -0.033623 26.554767 ( 0.0000, 0.0000, 0.0000) 72 O 1.974361 1.536898 24.615017 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.012064 7.743603 24.573835 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.017141 4.737641 24.587852 ( 0.0000, 0.0000, 1.1000) 75 H 0.669975 3.152706 26.574992 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 03:27:37 -3.41 +inf -532.734332 3 1 -0.0069 iter: 2 03:28:32 -2.32 -2.11 -545.459272 4 1 -0.0012 iter: 3 03:29:28 -2.75 -1.57 -532.554508 4 1 -0.0016 iter: 4 03:30:24 -2.95 -2.24 -531.937575 3 1 -0.0020 iter: 5 03:31:19 -3.36 -2.86 -531.890368 3 1 -0.0022 iter: 6 03:32:16 -4.32 -3.08 -531.886567 3 1 -0.0019 iter: 7 03:33:12 -4.55 -3.41 -531.880905 3 1 -0.0013 iter: 8 03:34:08 -5.01 -3.52 -531.880697 3 1 -0.0025 iter: 9 03:35:03 -5.41 -3.60 -531.884194 3 1 -0.0035 iter: 10 03:35:59 -5.68 -3.43 -531.880685 2 1 -0.0042 iter: 11 03:36:55 -6.16 -3.95 -531.880827 2 1 -0.0041 iter: 12 03:37:51 -6.40 -3.97 -531.880701 2 1 -0.0043 iter: 13 03:38:47 -6.57 -4.03 -531.880768 2 1 -0.0040 Converged after 13 iterations. Dipole moment: (-60.180985, -46.309962, -0.305211) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.003777) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000002) 1 O ( 0.000000, 0.000000, 0.000007) 2 O ( 0.000000, 0.000000, -0.000014) 3 O ( 0.000000, 0.000000, -0.000014) 4 O ( 0.000000, 0.000000, -0.000022) 5 O ( 0.000000, 0.000000, 0.000005) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000001) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, 0.000053) 10 O ( 0.000000, 0.000000, -0.000012) 11 O ( 0.000000, 0.000000, -0.000010) 12 O ( 0.000000, 0.000000, -0.000113) 13 O ( 0.000000, 0.000000, 0.000015) 14 O ( 0.000000, 0.000000, 0.000010) 15 O ( 0.000000, 0.000000, 0.000001) 16 O ( 0.000000, 0.000000, -0.000033) 17 O ( 0.000000, 0.000000, -0.000033) 18 O ( 0.000000, 0.000000, -0.000008) 19 O ( 0.000000, 0.000000, 0.000004) 20 O ( 0.000000, 0.000000, -0.000001) 21 O ( 0.000000, 0.000000, -0.000001) 22 O ( 0.000000, 0.000000, 0.000022) 23 O ( 0.000000, 0.000000, 0.000110) 24 O ( 0.000000, 0.000000, 0.000009) 25 O ( 0.000000, 0.000000, 0.000009) 26 O ( 0.000000, 0.000000, -0.000074) 27 O ( 0.000000, 0.000000, -0.000018) 28 O ( 0.000000, 0.000000, -0.000019) 29 O ( 0.000000, 0.000000, -0.000025) 30 O ( 0.000000, 0.000000, 0.000008) 31 O ( 0.000000, 0.000000, -0.000032) 32 O ( 0.000000, 0.000000, -0.000032) 33 O ( 0.000000, 0.000000, -0.000020) 34 O ( 0.000000, 0.000000, -0.000005) 35 O ( 0.000000, 0.000000, -0.000002) 36 O ( 0.000000, 0.000000, -0.000002) 37 O ( 0.000000, 0.000000, 0.000053) 38 O ( 0.000000, 0.000000, 0.000037) 39 O ( 0.000000, 0.000000, -0.000010) 40 O ( 0.000000, 0.000000, -0.000008) 41 O ( 0.000000, 0.000000, 0.000042) 42 O ( 0.000000, 0.000000, 0.000015) 43 O ( 0.000000, 0.000000, 0.000019) 44 O ( 0.000000, 0.000000, -0.000009) 45 O ( 0.000000, 0.000000, 0.000018) 46 O ( 0.000000, 0.000000, 0.000022) 47 Ru ( 0.000000, 0.000000, -0.000139) 48 Ru ( 0.000000, 0.000000, -0.000008) 49 Ru ( 0.000000, 0.000000, -0.000081) 50 Ru ( 0.000000, 0.000000, 0.000074) 51 Ru ( 0.000000, 0.000000, -0.000150) 52 Ru ( 0.000000, 0.000000, 0.000516) 53 Ru ( 0.000000, 0.000000, -0.000078) 54 Ru ( 0.000000, 0.000000, -0.000149) 55 Ru ( 0.000000, 0.000000, -0.000159) 56 Ru ( 0.000000, 0.000000, 0.000311) 57 Ru ( 0.000000, 0.000000, -0.000140) 58 Ru ( 0.000000, 0.000000, 0.000024) 59 Ru ( 0.000000, 0.000000, 0.000092) 60 Ru ( 0.000000, 0.000000, 0.000114) 61 Ru ( 0.000000, 0.000000, -0.000890) 62 Ru ( 0.000000, 0.000000, -0.000672) 63 Ru ( 0.000000, 0.000000, 0.000043) 64 Ru ( 0.000000, 0.000000, -0.000040) 65 Ru ( 0.000000, 0.000000, 0.000007) 66 Ru ( 0.000000, 0.000000, 0.000466) 67 Ru ( 0.000000, 0.000000, -0.000057) 68 Ru ( 0.000000, 0.000000, -0.000300) 69 O ( 0.000000, 0.000000, -0.000160) 70 O ( 0.000000, 0.000000, -0.000452) 71 O ( 0.000000, 0.000000, -0.000102) 72 O ( 0.000000, 0.000000, 0.000010) 73 Ni ( 0.000000, 0.000000, 0.000351) 74 Ni ( 0.000000, 0.000000, -0.001776) 75 H ( 0.000000, 0.000000, -0.000001) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +389.179977 Potential: -552.850397 External: +0.000000 XC: -392.638926 Entropy (-ST): -0.426275 Local: +24.641714 -------------------------- Free energy: -532.093906 Extrapolated: -531.880768 Dipole-layer corrected work functions: 5.705807, 6.631792 eV Spin contamination: 0.003056 electrons Fermi level: -6.16880 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.29911 0.31042 -6.29911 0.31042 0 344 -6.22983 0.25738 -6.22986 0.25743 0 345 -6.18995 0.20140 -6.19028 0.20192 0 346 -6.14485 0.12749 -6.14493 0.12762 1 343 -6.23562 0.26396 -6.23562 0.26397 1 344 -6.21382 0.23701 -6.21420 0.23753 1 345 -6.16257 0.15629 -6.16275 0.15659 1 346 -6.12481 0.09775 -6.12499 0.09799 No gap Forces in eV/Ang: 0 O -0.00134 0.02926 -0.36180 1 O -0.00137 -0.03080 0.48976 2 O -0.46269 -0.00623 -0.68741 3 O 0.46014 -0.00495 -0.68682 4 O 0.00199 0.01795 -0.00633 5 O 0.00227 0.04855 0.35279 6 O 0.01614 0.01319 -0.06309 7 O -0.02071 0.01158 -0.06714 8 O -0.00273 0.03800 -0.03087 9 O -0.00245 0.02753 -0.00791 10 O -0.01824 0.00026 0.00693 11 O 0.01581 0.00333 0.00297 12 O 0.00425 0.05171 -0.13930 13 O -0.01420 -0.01880 -0.00081 14 O -0.00227 -0.00999 -0.38671 15 O 0.00207 0.00161 0.44249 16 O -0.46756 0.00120 -0.69470 17 O 0.46957 -0.00265 -0.69513 18 O 0.00002 0.01400 -0.00009 19 O -0.00548 -0.10116 0.37020 20 O -0.00760 -0.03780 -0.05969 21 O 0.00547 -0.03787 -0.06205 22 O 0.01278 0.05268 -0.12400 23 O -0.00197 -0.00518 -0.02529 24 O 0.00444 -0.03267 -0.00174 25 O 0.00776 -0.03032 -0.00379 26 O 0.00706 0.05249 -0.03920 27 O -0.07579 -0.01809 0.01095 28 O 0.09523 -0.01613 0.01840 29 O -0.00014 -0.03617 -0.36378 30 O -0.00022 0.01781 0.51652 31 O -0.46173 0.00564 -0.69003 32 O 0.46489 0.00611 -0.69163 33 O -0.00001 0.01854 0.00277 34 O -0.00776 0.00235 0.47080 35 O -0.00944 0.01713 -0.03162 36 O 0.00990 0.01323 -0.02624 37 O -0.00625 0.05708 -0.07452 38 O 0.00802 0.03324 -0.05087 39 O -0.03243 -0.03888 -0.00491 40 O 0.05027 -0.03959 -0.00720 41 O 0.00166 0.03417 -0.00199 42 O -0.05114 0.02390 -0.00001 43 O 0.06151 0.00984 -0.00527 44 O 0.00265 0.01449 1.36538 45 O 0.00411 0.00790 1.36948 46 O 0.00024 -0.00526 1.38063 47 Ru -0.00005 0.01029 1.67551 48 Ru -0.00276 -0.01570 -2.30632 49 Ru 0.01046 -0.01196 0.36228 50 Ru 0.00704 0.07434 -0.33994 51 Ru -0.00119 0.00210 0.00060 52 Ru -0.00025 0.00784 0.01482 53 Ru -0.00339 -0.00519 0.00217 54 Ru -0.01245 -0.02684 -0.02138 55 Ru -0.00103 -0.00179 1.71008 56 Ru -0.00566 0.01940 -2.30557 57 Ru -0.00192 0.01236 0.44623 58 Ru 0.01038 0.01319 -0.30471 59 Ru 0.00063 -0.01863 0.00708 60 Ru 0.00301 0.00694 -0.01713 61 Ru 0.00019 0.01192 0.02740 62 Ru -0.00082 -0.01095 1.69879 63 Ru -0.00368 -0.00532 -2.28987 64 Ru 0.00275 -0.05218 0.32691 65 Ru -0.00167 -0.08457 -0.37148 66 Ru 0.00404 -0.01403 0.02951 67 Ru 0.00452 0.00029 0.00247 68 Ru -0.00191 0.01359 0.03030 69 O 0.00617 0.04465 -0.08316 70 O -0.01339 0.00205 -0.07786 71 O -0.00155 0.00302 -0.05674 72 O 0.05785 -0.01585 -0.00875 73 Ni -0.00093 0.02342 0.03945 74 Ni 0.00134 -0.00146 0.03267 75 H -0.00299 0.03112 -0.00761 System changes: positions Initializing position-dependent things. Density initialized from wave functions O HNi O O O O Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197178 0.001111 20.167168 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O 0.006429 -0.029147 23.329488 ( 0.0000, 0.0000, 0.0000) 9 O 3.201580 -0.007525 22.680440 ( 0.0000, 0.0000, 0.0000) 10 O 1.240496 1.542923 21.416851 ( 0.0000, 0.0000, 0.0000) 11 O 5.152357 1.542446 21.420428 ( 0.0000, 0.0000, 0.0000) 12 O 0.010909 0.055406 25.769087 ( 0.0000, 0.0000, 0.0000) 13 O 4.436672 1.546978 24.641087 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196917 3.100479 20.170903 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.006275 3.071300 23.384334 ( 0.0000, 0.0000, 0.0000) 23 O 3.206580 3.067178 22.734196 ( 0.0000, 0.0000, 0.0000) 24 O 1.250285 4.637586 21.421763 ( 0.0000, 0.0000, 0.0000) 25 O 5.144730 4.636878 21.422298 ( 0.0000, 0.0000, 0.0000) 26 O -0.045717 3.132825 25.909602 ( 0.0000, 0.0000, 0.0000) 27 O 4.423004 4.730658 24.586239 ( 0.0000, 0.0000, 0.0000) 28 O 1.996096 4.745157 24.565388 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197210 6.204916 20.166736 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002682 6.218690 23.300550 ( 0.0000, 0.0000, 0.0000) 38 O 3.205247 6.216745 22.662829 ( 0.0000, 0.0000, 0.0000) 39 O 1.248715 7.757396 21.397032 ( 0.0000, 0.0000, 0.0000) 40 O 5.145632 7.757513 21.394277 ( 0.0000, 0.0000, 0.0000) 41 O 0.014316 6.252234 25.722224 ( 0.0000, 0.0000, 0.0000) 42 O 4.426652 7.782003 24.586996 ( 0.0000, 0.0000, 0.0000) 43 O 1.992501 7.778220 24.574724 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001555 -0.018654 21.412325 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194366 1.544105 21.449963 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.208681 0.016235 24.864920 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.012637 1.472715 24.639998 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001218 3.097889 21.450459 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196672 4.663511 21.452370 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.217671 3.209625 24.773055 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000821 6.195220 21.447717 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196129 7.760905 21.443322 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.205610 6.274846 24.921397 ( 0.0000, 0.0000, 0.0000) 69 O 3.192819 6.237596 26.593243 ( 0.0000, 0.0000, 0.0000) 70 O 3.117662 3.069148 26.461475 ( 0.0000, 0.0000, 0.0000) 71 O 3.195919 -0.033570 26.551863 ( 0.0000, 0.0000, 0.0000) 72 O 1.981972 1.535113 24.614950 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.011779 7.739340 24.573375 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.016878 4.737362 24.591865 ( 0.0000, 0.0000, 1.1000) 75 H 0.668783 3.153850 26.573710 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 03:41:26 -2.41 +inf -532.297453 3 1 -0.0061 iter: 2 03:42:21 -2.58 -2.30 -536.916247 3 1 -0.0012 iter: 3 03:43:17 -3.04 -1.76 -532.251986 3 1 -0.0026 iter: 4 03:44:13 -3.14 -2.33 -531.896934 2 1 -0.0036 iter: 5 03:45:09 -3.90 -2.90 -531.881780 3 1 -0.0038 iter: 6 03:46:05 -4.26 -2.98 -531.874103 3 1 -0.0037 iter: 7 03:47:00 -4.11 -3.09 -531.897018 2 1 -0.0045 iter: 8 03:47:56 -4.75 -2.77 -531.866114 3 1 -0.0040 iter: 9 03:48:52 -5.01 -3.29 -531.865275 2 1 -0.0042 iter: 10 03:49:48 -4.93 -3.27 -531.864080 2 1 -0.0037 iter: 11 03:50:43 -5.36 -3.40 -531.863768 2 1 -0.0039 iter: 12 03:51:39 -5.32 -3.42 -531.866523 3 1 -0.0042 iter: 13 03:52:35 -5.59 -3.29 -531.863190 2 1 -0.0044 iter: 14 03:53:30 -5.26 -3.59 -531.863471 2 1 -0.0047 iter: 15 03:54:26 -4.92 -3.61 -531.862880 2 1 -0.0043 iter: 16 03:55:21 -5.26 -3.78 -531.863102 2 1 -0.0048 iter: 17 03:56:17 -5.55 -3.77 -531.862462 2 1 -0.0033 iter: 18 03:57:13 -5.87 -3.67 -531.862465 2 1 -0.0037 iter: 19 03:58:08 -6.11 -3.95 -531.862384 2 1 -0.0024 iter: 20 03:59:04 -6.19 -3.98 -531.862470 2 1 -0.0027 iter: 21 04:00:00 -6.85 -4.04 -531.862288 2 1 -0.0022 Converged after 21 iterations. Dipole moment: (-60.271559, -47.563492, -0.287807) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.002227) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000001) 1 O ( 0.000000, 0.000000, 0.000010) 2 O ( 0.000000, 0.000000, -0.000010) 3 O ( 0.000000, 0.000000, -0.000009) 4 O ( 0.000000, 0.000000, -0.000007) 5 O ( 0.000000, 0.000000, 0.000006) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000001) 8 O ( 0.000000, 0.000000, -0.000007) 9 O ( 0.000000, 0.000000, 0.000024) 10 O ( 0.000000, 0.000000, -0.000004) 11 O ( 0.000000, 0.000000, -0.000003) 12 O ( 0.000000, 0.000000, -0.000169) 13 O ( 0.000000, 0.000000, 0.000001) 14 O ( 0.000000, 0.000000, 0.000006) 15 O ( 0.000000, 0.000000, 0.000006) 16 O ( 0.000000, 0.000000, -0.000025) 17 O ( 0.000000, 0.000000, -0.000025) 18 O ( 0.000000, 0.000000, 0.000002) 19 O ( 0.000000, 0.000000, 0.000001) 20 O ( 0.000000, 0.000000, -0.000001) 21 O ( 0.000000, 0.000000, -0.000001) 22 O ( 0.000000, 0.000000, 0.000046) 23 O ( 0.000000, 0.000000, 0.000059) 24 O ( 0.000000, 0.000000, 0.000010) 25 O ( 0.000000, 0.000000, 0.000010) 26 O ( 0.000000, 0.000000, -0.000095) 27 O ( 0.000000, 0.000000, -0.000037) 28 O ( 0.000000, 0.000000, -0.000035) 29 O ( 0.000000, 0.000000, -0.000020) 30 O ( 0.000000, 0.000000, 0.000011) 31 O ( 0.000000, 0.000000, -0.000024) 32 O ( 0.000000, 0.000000, -0.000024) 33 O ( 0.000000, 0.000000, -0.000005) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000001) 36 O ( 0.000000, 0.000000, -0.000001) 37 O ( 0.000000, 0.000000, 0.000018) 38 O ( 0.000000, 0.000000, 0.000013) 39 O ( 0.000000, 0.000000, -0.000009) 40 O ( 0.000000, 0.000000, -0.000007) 41 O ( 0.000000, 0.000000, -0.000008) 42 O ( 0.000000, 0.000000, 0.000009) 43 O ( 0.000000, 0.000000, 0.000010) 44 O ( 0.000000, 0.000000, 0.000030) 45 O ( 0.000000, 0.000000, 0.000049) 46 O ( 0.000000, 0.000000, 0.000049) 47 Ru ( 0.000000, 0.000000, -0.000078) 48 Ru ( 0.000000, 0.000000, 0.000138) 49 Ru ( 0.000000, 0.000000, -0.000053) 50 Ru ( 0.000000, 0.000000, 0.000040) 51 Ru ( 0.000000, 0.000000, -0.000098) 52 Ru ( 0.000000, 0.000000, 0.000424) 53 Ru ( 0.000000, 0.000000, 0.000051) 54 Ru ( 0.000000, 0.000000, -0.000480) 55 Ru ( 0.000000, 0.000000, -0.000106) 56 Ru ( 0.000000, 0.000000, 0.000350) 57 Ru ( 0.000000, 0.000000, -0.000132) 58 Ru ( 0.000000, 0.000000, 0.000026) 59 Ru ( 0.000000, 0.000000, 0.000197) 60 Ru ( 0.000000, 0.000000, 0.000099) 61 Ru ( 0.000000, 0.000000, -0.000514) 62 Ru ( 0.000000, 0.000000, -0.000563) 63 Ru ( 0.000000, 0.000000, 0.000125) 64 Ru ( 0.000000, 0.000000, -0.000011) 65 Ru ( 0.000000, 0.000000, 0.000026) 66 Ru ( 0.000000, 0.000000, 0.000320) 67 Ru ( 0.000000, 0.000000, -0.000106) 68 Ru ( 0.000000, 0.000000, -0.000072) 69 O ( 0.000000, 0.000000, -0.000028) 70 O ( 0.000000, 0.000000, -0.000243) 71 O ( 0.000000, 0.000000, -0.000001) 72 O ( 0.000000, 0.000000, -0.000001) 73 Ni ( 0.000000, 0.000000, 0.000372) 74 Ni ( 0.000000, 0.000000, -0.001594) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +394.074483 Potential: -556.869207 External: +0.000000 XC: -393.447598 Entropy (-ST): -0.427336 Local: +24.593702 -------------------------- Free energy: -532.075956 Extrapolated: -531.862288 Dipole-layer corrected work functions: 5.707698, 6.580880 eV Spin contamination: 0.003030 electrons Fermi level: -6.14429 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.27485 0.31053 -6.27483 0.31052 0 344 -6.20304 0.25469 -6.20296 0.25459 0 345 -6.17026 0.20901 -6.17046 0.20932 0 346 -6.12017 0.12722 -6.12020 0.12727 1 343 -6.20886 0.26146 -6.20876 0.26134 1 344 -6.19013 0.23813 -6.19039 0.23848 1 345 -6.13671 0.15406 -6.13682 0.15424 1 346 -6.10006 0.09741 -6.10016 0.09755 No gap Forces in eV/Ang: 0 O -0.00179 0.02494 -0.36285 1 O -0.00118 -0.02945 0.48902 2 O -0.45993 -0.00671 -0.68657 3 O 0.45725 -0.00541 -0.68589 4 O 0.00283 -0.05140 0.02747 5 O 0.00300 0.04420 0.35188 6 O 0.01782 0.01466 -0.06822 7 O -0.02296 0.01317 -0.07202 8 O 0.00464 -0.08426 0.05841 9 O 0.00758 -0.05927 0.01699 10 O 0.03337 -0.00456 -0.01516 11 O -0.02731 -0.00629 -0.01084 12 O 0.00806 -0.30972 0.20381 13 O 0.10973 0.06239 -0.00545 14 O -0.00207 -0.00899 -0.38784 15 O 0.00190 0.00195 0.44626 16 O -0.46419 0.00092 -0.69419 17 O 0.46604 -0.00301 -0.69452 18 O 0.00130 0.00906 -0.00316 19 O -0.00640 -0.12049 0.39448 20 O -0.00607 -0.03862 -0.06497 21 O 0.00381 -0.03838 -0.06753 22 O -0.01638 -0.17143 0.33962 23 O 0.00204 0.01126 0.09250 24 O -0.00335 0.05165 -0.01936 25 O -0.01219 0.05155 -0.01987 26 O -0.07293 0.02313 -0.02262 27 O 0.26462 0.04141 -0.03728 28 O -0.30070 0.05880 -0.05896 29 O -0.00036 -0.03619 -0.36645 30 O -0.00011 0.02041 0.52056 31 O -0.45890 0.00557 -0.68908 32 O 0.46220 0.00614 -0.69070 33 O 0.00207 -0.01919 0.06545 34 O -0.00717 -0.00405 0.52524 35 O -0.00851 0.02035 -0.03563 36 O 0.00932 0.01684 -0.02998 37 O 0.00264 -0.12288 0.37457 38 O 0.00050 -0.06276 0.02250 39 O 0.07255 0.07201 -0.01451 40 O -0.08898 0.07257 -0.01538 41 O 0.00055 -0.00923 0.00939 42 O 0.19438 0.01485 -0.02105 43 O -0.21124 0.02125 -0.00196 44 O 0.00303 0.01465 1.34206 45 O 0.00366 0.00644 1.34596 46 O 0.00007 -0.00657 1.35737 47 Ru 0.00001 0.00984 1.69058 48 Ru -0.00247 -0.01635 -2.31299 49 Ru 0.01052 -0.01001 0.36394 50 Ru 0.00817 0.08803 -0.34837 51 Ru 0.00185 0.01799 -0.01091 52 Ru -0.00612 -0.01666 -0.05210 53 Ru 0.01804 0.01419 -0.16413 54 Ru 0.05961 0.43036 -0.49550 55 Ru -0.00100 -0.00161 1.72525 56 Ru -0.00510 0.01919 -2.31571 57 Ru -0.00164 0.01306 0.44343 58 Ru 0.01034 0.01557 -0.30423 59 Ru 0.00851 0.06116 -0.15072 60 Ru 0.01451 0.05502 -0.06982 61 Ru 0.04826 -0.16956 -0.37048 62 Ru -0.00071 -0.00999 1.71418 63 Ru -0.00396 -0.00511 -2.29793 64 Ru 0.00243 -0.05153 0.30509 65 Ru -0.00229 -0.09641 -0.37772 66 Ru 0.01549 -0.21917 -0.30328 67 Ru 0.01962 0.10646 -0.08144 68 Ru 0.02543 0.08105 -0.30948 69 O 0.00827 0.04037 0.34942 70 O -0.02359 -0.04533 0.31153 71 O -0.00260 -0.00184 0.16061 72 O -0.21173 0.05896 -0.02303 73 Ni 0.00845 0.12019 -0.02243 74 Ni 0.01483 0.04160 -0.12908 75 H 0.03940 0.03139 0.03473 System changes: positions Initializing position-dependent things. Density initialized from wave functions O HNi O O O O Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197177 -0.001027 20.167448 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O 0.006314 -0.031613 23.331405 ( 0.0000, 0.0000, 0.0000) 9 O 3.201832 -0.009836 22.682375 ( 0.0000, 0.0000, 0.0000) 10 O 1.241365 1.543311 21.416540 ( 0.0000, 0.0000, 0.0000) 11 O 5.151648 1.542709 21.420226 ( 0.0000, 0.0000, 0.0000) 12 O 0.010903 0.048155 25.772992 ( 0.0000, 0.0000, 0.0000) 13 O 4.440114 1.548516 24.641249 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196958 3.101089 20.171014 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.005436 3.064978 23.395139 ( 0.0000, 0.0000, 0.0000) 23 O 3.206606 3.067839 22.737852 ( 0.0000, 0.0000, 0.0000) 24 O 1.250511 4.639088 21.421405 ( 0.0000, 0.0000, 0.0000) 25 O 5.144005 4.638369 21.421962 ( 0.0000, 0.0000, 0.0000) 26 O -0.047244 3.134965 25.911073 ( 0.0000, 0.0000, 0.0000) 27 O 4.430033 4.731385 24.585143 ( 0.0000, 0.0000, 0.0000) 28 O 1.987536 4.746279 24.563958 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197212 6.204120 20.169098 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002616 6.214705 23.310168 ( 0.0000, 0.0000, 0.0000) 38 O 3.205338 6.215114 22.664261 ( 0.0000, 0.0000, 0.0000) 39 O 1.250709 7.759422 21.396815 ( 0.0000, 0.0000, 0.0000) 40 O 5.142918 7.759656 21.394022 ( 0.0000, 0.0000, 0.0000) 41 O 0.014321 6.251129 25.721940 ( 0.0000, 0.0000, 0.0000) 42 O 4.432291 7.782622 24.586680 ( 0.0000, 0.0000, 0.0000) 43 O 1.986946 7.778851 24.574767 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001618 -0.018535 21.413381 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194305 1.543837 21.449096 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.208692 0.016702 24.863813 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.013668 1.477067 24.632153 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001163 3.099070 21.448478 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196807 4.664170 21.451738 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.218123 3.206475 24.769893 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000623 6.191941 21.442909 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196352 7.762636 21.442537 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.205856 6.275609 24.919408 ( 0.0000, 0.0000, 0.0000) 69 O 3.192749 6.237407 26.597497 ( 0.0000, 0.0000, 0.0000) 70 O 3.117432 3.069062 26.465225 ( 0.0000, 0.0000, 0.0000) 71 O 3.195922 -0.033464 26.553771 ( 0.0000, 0.0000, 0.0000) 72 O 1.975720 1.536623 24.614949 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.012021 7.743657 24.574376 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.017166 4.737709 24.588747 ( 0.0000, 0.0000, 1.1000) 75 H 0.669684 3.153482 26.574660 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 04:02:39 -2.56 +inf -531.972570 3 1 -0.0020 iter: 2 04:03:35 -3.13 -2.61 -532.687682 4 1 -0.0014 iter: 3 04:04:31 -3.51 -2.16 -531.906962 3 1 -0.0016 iter: 4 04:05:26 -4.24 -2.88 -531.889413 3 1 -0.0012 iter: 5 04:06:22 -4.69 -3.18 -531.887206 3 1 -0.0003 iter: 6 04:07:17 -4.66 -3.16 -531.887236 3 1 -0.0020 iter: 7 04:08:13 -5.29 -3.20 -531.882478 3 1 -0.0028 iter: 8 04:09:09 -5.07 -3.43 -531.884267 3 1 -0.0032 iter: 9 04:10:05 -5.25 -3.33 -531.882724 2 1 -0.0034 iter: 10 04:11:01 -5.60 -3.46 -531.881932 2 1 -0.0030 iter: 11 04:11:56 -5.50 -3.55 -531.880957 2 1 -0.0029 iter: 12 04:12:52 -5.98 -3.60 -531.882354 2 1 -0.0030 iter: 13 04:13:47 -5.58 -3.51 -531.880693 2 1 -0.0031 iter: 14 04:14:43 -5.64 -3.60 -531.880638 2 1 -0.0030 iter: 15 04:15:39 -5.76 -3.80 -531.880581 2 1 -0.0031 iter: 16 04:16:35 -5.55 -3.92 -531.881142 2 1 -0.0034 iter: 17 04:17:31 -5.79 -3.87 -531.880475 2 1 -0.0038 iter: 18 04:18:26 -5.79 -3.61 -531.880604 2 1 -0.0032 iter: 19 04:19:22 -6.19 -4.23 -531.880594 2 1 -0.0028 Converged after 19 iterations. Dipole moment: (-60.190330, -46.541769, -0.302166) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.002531) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000003) 1 O ( 0.000000, 0.000000, 0.000003) 2 O ( 0.000000, 0.000000, -0.000012) 3 O ( 0.000000, 0.000000, -0.000011) 4 O ( 0.000000, 0.000000, -0.000012) 5 O ( 0.000000, 0.000000, 0.000006) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000001) 8 O ( 0.000000, 0.000000, -0.000015) 9 O ( 0.000000, 0.000000, 0.000030) 10 O ( 0.000000, 0.000000, -0.000004) 11 O ( 0.000000, 0.000000, -0.000003) 12 O ( 0.000000, 0.000000, -0.000194) 13 O ( 0.000000, 0.000000, -0.000002) 14 O ( 0.000000, 0.000000, 0.000004) 15 O ( 0.000000, 0.000000, -0.000001) 16 O ( 0.000000, 0.000000, -0.000027) 17 O ( 0.000000, 0.000000, -0.000027) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, -0.000003) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000046) 23 O ( 0.000000, 0.000000, 0.000064) 24 O ( 0.000000, 0.000000, 0.000014) 25 O ( 0.000000, 0.000000, 0.000013) 26 O ( 0.000000, 0.000000, -0.000067) 27 O ( 0.000000, 0.000000, -0.000023) 28 O ( 0.000000, 0.000000, -0.000021) 29 O ( 0.000000, 0.000000, -0.000019) 30 O ( 0.000000, 0.000000, 0.000005) 31 O ( 0.000000, 0.000000, -0.000026) 32 O ( 0.000000, 0.000000, -0.000026) 33 O ( 0.000000, 0.000000, -0.000011) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000049) 38 O ( 0.000000, 0.000000, 0.000021) 39 O ( 0.000000, 0.000000, -0.000005) 40 O ( 0.000000, 0.000000, -0.000003) 41 O ( 0.000000, 0.000000, 0.000037) 42 O ( 0.000000, 0.000000, 0.000010) 43 O ( 0.000000, 0.000000, 0.000012) 44 O ( 0.000000, 0.000000, 0.000016) 45 O ( 0.000000, 0.000000, 0.000009) 46 O ( 0.000000, 0.000000, 0.000006) 47 Ru ( 0.000000, 0.000000, -0.000105) 48 Ru ( 0.000000, 0.000000, 0.000087) 49 Ru ( 0.000000, 0.000000, -0.000039) 50 Ru ( 0.000000, 0.000000, 0.000008) 51 Ru ( 0.000000, 0.000000, -0.000096) 52 Ru ( 0.000000, 0.000000, 0.000387) 53 Ru ( 0.000000, 0.000000, 0.000076) 54 Ru ( 0.000000, 0.000000, -0.000549) 55 Ru ( 0.000000, 0.000000, -0.000122) 56 Ru ( 0.000000, 0.000000, 0.000083) 57 Ru ( 0.000000, 0.000000, -0.000104) 58 Ru ( 0.000000, 0.000000, 0.000013) 59 Ru ( 0.000000, 0.000000, 0.000240) 60 Ru ( 0.000000, 0.000000, 0.000112) 61 Ru ( 0.000000, 0.000000, -0.000534) 62 Ru ( 0.000000, 0.000000, -0.000538) 63 Ru ( 0.000000, 0.000000, 0.000051) 64 Ru ( 0.000000, 0.000000, -0.000013) 65 Ru ( 0.000000, 0.000000, 0.000019) 66 Ru ( 0.000000, 0.000000, 0.000329) 67 Ru ( 0.000000, 0.000000, -0.000047) 68 Ru ( 0.000000, 0.000000, -0.000136) 69 O ( 0.000000, 0.000000, -0.000061) 70 O ( 0.000000, 0.000000, -0.000248) 71 O ( 0.000000, 0.000000, 0.000014) 72 O ( 0.000000, 0.000000, -0.000006) 73 Ni ( 0.000000, 0.000000, 0.000473) 74 Ni ( 0.000000, 0.000000, -0.001434) 75 H ( 0.000000, 0.000000, -0.000001) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +390.470681 Potential: -553.957927 External: +0.000000 XC: -392.816459 Entropy (-ST): -0.426951 Local: +24.636588 -------------------------- Free energy: -532.094069 Extrapolated: -531.880594 Dipole-layer corrected work functions: 5.706256, 6.623003 eV Spin contamination: 0.002682 electrons Fermi level: -6.16463 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.29567 0.31073 -6.29565 0.31072 0 344 -6.22426 0.25574 -6.22428 0.25576 0 345 -6.18749 0.20412 -6.18769 0.20443 0 346 -6.14109 0.12814 -6.14113 0.12821 1 343 -6.23001 0.26237 -6.23002 0.26238 1 344 -6.21055 0.23824 -6.21081 0.23860 1 345 -6.15754 0.15487 -6.15768 0.15510 1 346 -6.12044 0.09746 -6.12057 0.09764 No gap Forces in eV/Ang: 0 O -0.00120 0.02882 -0.35921 1 O -0.00136 -0.03107 0.49459 2 O -0.46006 -0.00632 -0.68462 3 O 0.45749 -0.00502 -0.68408 4 O 0.00145 -0.00065 0.00602 5 O 0.00313 0.04918 0.35021 6 O 0.01548 0.01358 -0.06117 7 O -0.02027 0.01197 -0.06518 8 O -0.00340 0.00418 0.00952 9 O -0.00106 0.00537 0.01316 10 O 0.00377 -0.00148 0.00694 11 O -0.00292 -0.00043 0.00548 12 O 0.00281 -0.03203 -0.01303 13 O -0.00544 -0.00182 0.01580 14 O -0.00217 -0.01084 -0.38406 15 O 0.00201 0.00193 0.44715 16 O -0.46498 0.00122 -0.69231 17 O 0.46695 -0.00265 -0.69275 18 O 0.00000 0.00970 0.00572 19 O -0.00556 -0.10645 0.38372 20 O -0.00755 -0.03715 -0.05935 21 O 0.00537 -0.03719 -0.06154 22 O 0.00370 -0.01944 0.01698 23 O -0.00011 0.00016 0.01718 24 O -0.00629 -0.00407 0.01334 25 O 0.00831 -0.00296 0.01170 26 O -0.01281 0.03490 -0.00293 27 O -0.00117 0.00224 -0.00400 28 O -0.00022 0.00788 0.00156 29 O -0.00021 -0.03593 -0.35945 30 O -0.00013 0.01822 0.52129 31 O -0.45939 0.00555 -0.68740 32 O 0.46253 0.00605 -0.68903 33 O 0.00026 0.00351 0.01920 34 O -0.00778 0.00185 0.49750 35 O -0.00945 0.01623 -0.03097 36 O 0.01002 0.01238 -0.02528 37 O -0.00714 0.01409 0.02021 38 O 0.00345 0.00180 -0.00549 39 O -0.00328 -0.00630 0.00859 40 O 0.00596 -0.00636 0.00556 41 O -0.00173 0.01203 0.02040 42 O -0.00233 0.02036 -0.00288 43 O 0.00293 0.01305 -0.00333 44 O 0.00273 0.01431 1.34068 45 O 0.00416 0.00796 1.34537 46 O 0.00021 -0.00586 1.35628 47 Ru -0.00004 0.01033 1.68775 48 Ru -0.00272 -0.01653 -2.31056 49 Ru 0.01038 -0.00799 0.35935 50 Ru 0.00721 0.08000 -0.34156 51 Ru 0.00118 -0.00308 -0.00286 52 Ru -0.00186 0.01088 0.01597 53 Ru -0.00001 0.01216 -0.01956 54 Ru -0.00763 -0.02263 -0.01195 55 Ru -0.00101 -0.00188 1.72148 56 Ru -0.00566 0.01989 -2.31026 57 Ru -0.00200 0.01021 0.44007 58 Ru 0.01037 0.01519 -0.30814 59 Ru 0.00228 -0.00377 0.03271 60 Ru 0.00200 -0.01091 0.00324 61 Ru -0.00395 0.02356 -0.01821 62 Ru -0.00081 -0.01082 1.71061 63 Ru -0.00368 -0.00495 -2.29352 64 Ru 0.00232 -0.04990 0.32347 65 Ru -0.00181 -0.09198 -0.36873 66 Ru 0.00319 0.00545 0.03943 67 Ru 0.00307 -0.00121 0.00784 68 Ru 0.00272 0.01384 -0.02747 69 O 0.00578 0.03312 -0.00963 70 O -0.02074 0.00169 0.00472 71 O -0.00255 0.00272 -0.00782 72 O -0.00434 -0.00137 0.00478 73 Ni -0.00010 0.04173 -0.00253 74 Ni 0.00346 0.00235 -0.00129 75 H -0.00362 0.02802 -0.00104 Writing to Ni-AC-OH3-re-re-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 0.754 0.753 0.0% | Symmetrize density: 0.000 0.000 0.0% | Forces: 102.644 102.644 1.1% | Hamiltonian: 4.234 0.003 0.0% | Atomic: 0.477 0.004 0.0% | XC Correction: 0.473 0.473 0.0% | Calculate atomic Hamiltonians: 0.056 0.056 0.0% | Communicate: 1.526 1.526 0.0% | Hartree integrate/restrict: 0.044 0.044 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 0.889 0.409 0.0% | Communicate bwd 0: 0.084 0.084 0.0% | Communicate bwd 1: 0.084 0.084 0.0% | Communicate fwd 0: 0.072 0.072 0.0% | Communicate fwd 1: 0.095 0.095 0.0% | fft: 0.065 0.065 0.0% | fft2: 0.080 0.080 0.0% | XC 3D grid: 1.235 1.235 0.0% | vbar: 0.004 0.004 0.0% | LCAO initialization: 11.437 0.751 0.0% | LCAO eigensolver: 2.634 0.004 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 1.882 1.882 0.0% | Orbital Layouts: 0.741 0.741 0.0% | Potential matrix: 0.001 0.001 0.0% | Sum over cells: 0.006 0.006 0.0% | LCAO to grid: 6.830 6.830 0.1% | Set positions (LCAO WFS): 1.223 0.974 0.0% | Basic WFS set positions: 0.002 0.002 0.0% | Basis functions set positions: 0.000 0.000 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.119 0.119 0.0% | mktci: 0.127 0.127 0.0% | Redistribute: 0.005 0.005 0.0% | SCF-cycle: 9020.574 0.300 0.0% | Davidson: 8848.927 1791.999 18.8% |-------| Apply hamiltonian: 214.419 214.419 2.2% || Subspace diag: 1246.548 0.075 0.0% | calc_h_matrix: 513.249 330.429 3.5% || Apply hamiltonian: 182.820 182.820 1.9% || diagonalize: 61.941 61.941 0.6% | rotate_psi: 671.283 671.283 7.0% |--| calc. matrices: 3651.750 2346.244 24.6% |---------| Apply hamiltonian: 1305.506 1305.506 13.7% |----| diagonalize: 597.358 597.358 6.3% |--| rotate_psi: 1346.853 1346.853 14.1% |-----| Density: 23.495 0.004 0.0% | Atomic density matrices: 3.102 3.102 0.0% | Mix: 1.526 1.526 0.0% | Multipole moments: 0.088 0.088 0.0% | Pseudo density: 18.776 18.771 0.2% | Symmetrize density: 0.005 0.005 0.0% | Hamiltonian: 109.785 0.064 0.0% | Atomic: 12.430 0.111 0.0% | XC Correction: 12.319 12.319 0.1% | Calculate atomic Hamiltonians: 1.494 1.494 0.0% | Communicate: 39.934 39.934 0.4% | Hartree integrate/restrict: 0.983 0.983 0.0% | Poisson: 22.723 10.550 0.1% | Communicate bwd 0: 2.132 2.132 0.0% | Communicate bwd 1: 2.201 2.201 0.0% | Communicate fwd 0: 1.826 1.826 0.0% | Communicate fwd 1: 2.438 2.438 0.0% | fft: 1.655 1.655 0.0% | fft2: 1.920 1.920 0.0% | XC 3D grid: 32.054 32.054 0.3% | vbar: 0.104 0.104 0.0% | Orthonormalize: 38.067 0.004 0.0% | calc_s_matrix: 6.017 6.017 0.1% | inverse-cholesky: 19.464 19.464 0.2% | projections: 0.001 0.001 0.0% | rotate_psi_s: 12.580 12.580 0.1% | Set symmetry: 0.001 0.001 0.0% | Other: 403.837 403.837 4.2% |-| ------------------------------------------------------------------- Total: 9543.486 100.0% Memory usage: 718.04 MiB Date: Fri Sep 23 04:19:41 2022